4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

C29H34F3N3O4 — CID 146060021

IUPAC4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/CC23CC4CC(CC(C4)C2)C3)NCCc2ccccc2)cc1
InChIInChI=1S/C27H33N3O2.C2HF3O2/c31-25(32)23-6-8-24(9-7-23)30-26(28-11-10-19-4-2-1-3-5-19)29-18-27-15-20-12-21(16-27)14-22(13-20)17-27;3-2(4,5)1(6)7/h1-9,20-22H,10-18H2,(H,31,32)(H2,28,29,30);(H,6,7)
InChIKeyVPVXTRNAGMVWIE-UHFFFAOYSA-N
MW545.60 g/mol
LogP5.83
Rot. Bonds7

About 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid

4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060021) has the molecular formula C29H34F3N3O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146060021
Molecular FormulaC29H34F3N3O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Name4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/CC23CC4CC(CC(C4)C2)C3)NCCc2ccccc2)cc1
InChIInChI=1S/C27H33N3O2.C2HF3O2/c31-25(32)23-6-8-24(9-7-23)30-26(28-11-10-19-4-2-1-3-5-19)29-18-27-15-20-12-21(16-27)14-22(13-20)17-27;3-2(4,5)1(6)7/h1-9,20-22H,10-18H2,(H,31,32)(H2,28,29,30);(H,6,7)
InChIKeyVPVXTRNAGMVWIE-UHFFFAOYSA-N
XLogP5.83
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060021) is 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(N/C(=N/CC23CC4CC(CC(C4)C2)C3)NCCc2ccccc2)cc1.
What is the InChIKey of 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VPVXTRNAGMVWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2.C2HF3O2/c31-25(32)23-6-8-24(9-7-23)30-26(28-11-10-19-4-2-1-3-5-19)29-18-27-15-20-12-21(16-27)14-22(13-20)17-27;3-2(4,5)1(6)7/h1-9,20-22H,10-18H2,(H,31,32)(H2,28,29,30);(H,6,7).
What are the key properties of 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 545.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-(1-adamantylmethyl)-N-(2-phenylethyl)carbamimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).